Dataset Information

Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining.

ABSTRACT: Whereas the vast majority of the more than 85?000 crystal structures of macromolecules currently deposited in the Protein Data Bank are of high quality, some suffer from a variety of imperfections. Although this fact has been pointed out in the past, it is still worth periodic updates so that the metadata obtained by global analysis of the available crystal structures, as well as the utilization of the individual structures for tasks such as drug design, should be based on only the most reliable data. Here, selected abnormal deposited structures have been analysed based on the Bayesian reasoning that the correctness of a model must be judged against both the primary evidence as well as prior knowledge. These structures, as well as information gained from the corresponding publications (if available), have emphasized some of the most prevalent types of common problems. The errors are often perfect illustrations of the nature of human cognition, which is frequently influenced by preconceptions that may lead to fanciful results in the absence of proper validation. Common errors can be traced to negligence and a lack of rigorous verification of the models against electron density, creation of non-parsimonious models, generation of improbable numbers, application of incorrect symmetry, illogical presentation of the results, or violation of the rules of chemistry and physics. Paying more attention to such problems, not only in the final validation stages but during the structure-determination process as well, is necessary not only in order to maintain the highest possible quality of the structural repositories and databases but most of all to provide a solid basis for subsequent studies, including large-scale data-mining projects. For many scientists PDB deposition is a rather infrequent event, so the need for proper training and supervision is emphasized, as well as the need for constant alertness of reason and critical judgment as absolutely necessary safeguarding measures against such problems. Ways of identifying more problematic structures are suggested so that their users may be properly alerted to their possible shortcomings.

SUBMITTER: Dauter Z

PROVIDER: S-EPMC4086436 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature

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Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining.

Dauter Zbigniew Z Wlodawer Alexander A Minor Wladek W Jaskolski Mariusz M Rupp Bernhard B

IUCrJ 20140414 Pt 3

Whereas the vast majority of the more than 85 000 crystal structures of macromolecules currently deposited in the Protein Data Bank are of high quality, some suffer from a variety of imperfections. Although this fact has been pointed out in the past, it is still worth periodic updates so that the metadata obtained by global analysis of the available crystal structures, as well as the utilization of the individual structures for tasks such as drug design, should be based on only the most reliable ...[more]

PMID: 25075337

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Project description:ObjectivesTo investigate the most common errors in residents' preliminary reports, if structured reporting impacts error types and frequencies, and to identify possible implications for resident education and patient safety.Material and methodsChanges in report content were tracked by a report comparison tool on a word level and extracted for 78,625 radiology reports dictated from September 2017 to December 2018 in our department. Following data aggregation according to word stems and stratification by subspecialty (e.g., neuroradiology) and imaging modality, frequencies of additions/deletions were analyzed for findings and impression report section separately and compared between subgroups.ResultsOverall modifications per report averaged 4.1 words, with demonstrably higher amounts of changes for cross-sectional imaging (CT: 6.4; MRI: 6.7) than non-cross-sectional imaging (radiographs: 0.2; ultrasound: 2.8). The four most frequently changed words (right, left, one, and none) remained almost similar among all subgroups (range: 0.072-0.117 per report; once every 9-14 reports). Albeit representing only 0.02% of analyzed words, they accounted for up to 9.7% of all observed changes. Subspecialties solely using structured reporting had substantially lower change ratios in the findings report section (mean: 0.2 per report) compared with prose-style reporting subspecialties (mean: 2.0). Relative frequencies of the most changed words remained unchanged.ConclusionResidents' most common reporting errors in all subspecialties and modalities are laterality discriminator confusions (left/right) and unnoticed descriptor misregistration by speech recognition (one/none). Structured reporting reduces overall error rates, but does not affect occurrence of the most common errors. Increased error awareness and measures improving report correctness and ensuring patient safety are required.Key points• The two most common reporting errors in residents' preliminary reports are laterality discriminator confusions (left/right) and unnoticed descriptor misregistration by speech recognition (one/none). • Structured reporting reduces the overall the error frequency in the findings report section by a factor of 10 (structured reporting: mean 0.2 per report; prose-style reporting: 2.0) but does not affect the occurrence of the two major errors. • Staff radiologist review behavior noticeably differs between radiology subspecialties.

Dataset Information

Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining.

Publications

Avoidable errors in deposited macromolecular structures: an impediment to efficient data mining.

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